Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening (Q40399170)

20 September 2017

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening (English)

1 reference

20 September 2017

0 references

Denis Fourches

2

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Alexander Tropsha

13

object named as

Alexander Tropsha

1 reference

20 September 2017

5

Alexander Golbraikh

1 reference

20 September 2017

11

Armand Guiguemde

1 reference

20 September 2017

12

R Kiplin Guy

1 reference

20 September 2017

6

Sean Ekins

1 reference

20 September 2017

8

Michele C Connelly

1 reference

20 September 2017

9

Martina Sigal

1 reference

20 September 2017

3

Alexander Sedykh

1 reference

20 September 2017

Liying Zhang

1

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PMCID

3644566

20 September 2017

Hao Zhu

4

1 reference

PMCID

3644566

20 September 2017

Julie Clark

7

1 reference

PMCID

3644566

20 September 2017

Dena Hodges

10

1 reference

20 September 2017

23 January 2013

1 reference

Journal of Chemical Information and Modeling

20 September 2017

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20 September 2017

53

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20 September 2017

475-492

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20 September 2017

2

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Chemical genomic profiling for antimalarial therapies, response signatures, and molecular targets

20 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Chemical genetics of Plasmodium falciparum

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Thousands of chemical starting points for antimalarial lead identification

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Evolving molecules using multi-objective optimization: applying to ADME/Tox

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

New medicines to improve control and contribute to the eradication of malaria

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

What do we know and when do we know it?

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Searching for new antimalarial therapeutics amongst known drugs

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

A clinical drug library screen identifies astemizole as an antimalarial agent

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Non-stochastic quadratic fingerprints and LDA-based QSAR models in hit and lead generation through virtual screening: theoretical and experimental assessment of a promising method for the discovery of new antimalarial compounds.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Ligand-based virtual screening and in silico design of new antimalarial compounds using nonstochastic and stochastic total and atom-type quadratic maps

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

ZINC--a free database of commercially available compounds for virtual screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Antimalarial drug discovery: old and new approaches

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Rational selection of training and test sets for the development of validated QSAR models

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Antimalarial effects of peptide inhibitors of a Plasmodium falciparum cysteine proteinase

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Chloroquine: mechanism of drug action and resistance in Plasmodium falciparum

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

A study on antimalarial artemisinin derivatives using MEP maps and multivariate QSAR.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Computational modeling tools for the design of potent antimalarial bisbenzamidines: overcoming the antimalarial potential of pentamidine.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

3D-QSAR analysis of antimalarial farnesyltransferase inhibitors based on a 2,5-diaminobenzophenone scaffold.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Antimalarial activity: a QSAR modeling using CODESSA PRO software.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Identification of new antimalarial drugs by linear discriminant analysis and topological virtual screening

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Application of validated QSAR models of D1 dopaminergic antagonists for database mining

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

3D QSAR studies on antimalarial alkoxylated and hydroxylated chalcones by CoMFA and CoMSIA.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Combinatorial QSAR of ambergris fragrance compounds.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

QSAR studies on antimalarial substituted phenyl analogues and their N(omega)-oxides

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3644566

Combinatorial QSAR modeling of P-glycoprotein substrates

20 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23252936

12 December 2020

inferred from PubMed ID database lookup

Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/23252936

12 December 2020

inferred from PubMed ID database lookup

Identifiers

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https://api.fatcat.wiki/v0/release/3asinioogrhkdkxsdfge4le5py

30 July 2022

journals/jcisd/ZhangFSZGECCSHGGT13

DBLP publication ID

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DBLP Dataset 2021-01-02

release_3asinioogrhkdkxsdfge4le5py

28 January 2021

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/3asinioogrhkdkxsdfge4le5py

30 July 2022

https://api.fatcat.wiki/v0/release/3asinioogrhkdkxsdfge4le5py

1 reference

30 July 2022

https://api.fatcat.wiki/v0/release/3asinioogrhkdkxsdfge4le5py

1 reference

30 July 2022